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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:05:44 UTC

Update Date

2022-03-07 02:56:37 UTC

HMDB ID

HMDB0040536

Secondary Accession Numbers

HMDB40536

Metabolite Identification

Common Name

(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside

Description

(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position (2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside has been detected, but not quantified in, fruits. This could make (2R,3R)-3,3',4',7-tetrahydroxyflavanone 7-O-alpha-L-rhamnopyranoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061311552D          

 31 34  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29  8  1  0  0  0  0
 29 21  1  0  0  0  0
 30 10  1  0  0  0  0
 30 21  1  0  0  0  0
 31 14  1  0  0  0  0
 31 20  1  0  0  0  0
M  END

HMDB0040536
     RDKit          3D
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside
 53 56  0  0  0  0  0  0  0  0999 V2000
   -5.8783    0.5396    1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545    1.0178    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149    0.9906   -0.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -0.2492   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -0.1601   -0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451   -0.2613    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -0.4739    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -0.5712    2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798   -0.4585    1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.2447    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -0.1499   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -0.1265   -0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -0.4810    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787   -0.1305   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228   -0.5411   -1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312   -0.1773   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1277    0.6135   -2.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2519    0.9838   -2.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989    1.0324   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9922    1.8284   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    0.6458   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591   -0.0391    1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -0.5241    2.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -0.5569    2.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -1.0569    3.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982   -1.3545   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986   -1.3945   -2.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7788   -1.2260   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2068   -1.9184   -2.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2753    0.1848   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6452    0.2170   -0.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7297   -0.5500    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9570    0.7605    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2897    1.1367    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9103    2.0526   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -0.4363    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -0.5694    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -0.7398    3.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    0.0200   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -1.6242    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387   -1.1610   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696   -0.4800   -3.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    1.5584   -2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8710    2.1212    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438    1.0393    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926    1.0727    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    0.0036    3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320   -2.3104   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -0.5581   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074   -1.7020   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970   -2.6674   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0462    0.6333   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9825    1.0890   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  2  1  0
 11  6  1  0
 21 14  1  0
 24  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
 11 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
M  END


  Mrv0541 05061311552D          

 31 34  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29  8  1  0  0  0  0
 29 21  1  0  0  0  0
 30 10  1  0  0  0  0
 30 21  1  0  0  0  0
 31 14  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040536

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=CC3=C(C=C2)C(=O)C(O)C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O10/c1-8-15(24)17(26)19(28)21(29-8)30-10-3-4-11-14(7-10)31-20(18(27)16(11)25)9-2-5-12(22)13(23)6-9/h2-8,15,17-24,26-28H,1H3

> <INCHI_KEY>
BNNJPJKHDDIDLD-UHFFFAOYSA-N

> <FORMULA>
C21H22O10

> <MOLECULAR_WEIGHT>
434.3934

> <EXACT_MASS>
434.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.670160035177595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3-hydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.24879146299999944

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.848229540626173

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.205591259103892

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612200358649215

> <JCHEM_POLAR_SURFACE_AREA>
166.13999999999996

> <JCHEM_REFRACTIVITY>
103.22869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-3-hydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040536
     RDKit          3D
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside
 53 56  0  0  0  0  0  0  0  0999 V2000
   -5.8783    0.5396    1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545    1.0178    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149    0.9906   -0.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -0.2492   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -0.1601   -0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451   -0.2613    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -0.4739    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -0.5712    2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798   -0.4585    1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.2447    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -0.1499   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -0.1265   -0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -0.4810    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787   -0.1305   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228   -0.5411   -1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312   -0.1773   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1277    0.6135   -2.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2519    0.9838   -2.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989    1.0324   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9922    1.8284   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    0.6458   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591   -0.0391    1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -0.5241    2.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -0.5569    2.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -1.0569    3.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982   -1.3545   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986   -1.3945   -2.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7788   -1.2260   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2068   -1.9184   -2.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2753    0.1848   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6452    0.2170   -0.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7297   -0.5500    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9570    0.7605    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2897    1.1367    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9103    2.0526   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -0.4363    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -0.5694    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -0.7398    3.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    0.0200   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -1.6242    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387   -1.1610   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696   -0.4800   -3.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    1.5584   -2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8710    2.1212    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438    1.0393    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926    1.0727    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    0.0036    3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320   -2.3104   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -0.5581   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074   -1.7020   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970   -2.6674   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0462    0.6333   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9825    1.0890   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  2  1  0
 11  6  1  0
 21 14  1  0
 24  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
 11 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    5    9                                                       
CONECT    3    4   10                                                       
CONECT    4    3   11                                                       
CONECT    5    2   12                                                       
CONECT    6    9   13                                                       
CONECT    7   10   14                                                       
CONECT    8    1   15   29                                                  
CONECT    9    2    6   20                                                  
CONECT   10    3    7   30                                                  
CONECT   11    4   14   16                                                  
CONECT   12    5   13   22                                                  
CONECT   13    6   12   23                                                  
CONECT   14    7   11   31                                                  
CONECT   15    8   17   24                                                  
CONECT   16   11   18   25                                                  
CONECT   17   15   19   26                                                  
CONECT   18   16   20   27                                                  
CONECT   19   17   21   28                                                  
CONECT   20    9   18   31                                                  
CONECT   21   19   29   30                                                  
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29    8   21                                                       
CONECT   30   10   21                                                       
CONECT   31   14   20                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0040536
HETATM    1  C1  UNL     1      -5.878   0.540   1.438  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.554   1.018   0.042  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.215   0.991  -0.257  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.624  -0.249  -0.014  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.308  -0.160  -0.490  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.145  -0.261   0.244  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.126  -0.474   1.603  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.064  -0.571   2.316  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.280  -0.458   1.689  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.297  -0.245   0.327  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.084  -0.150  -0.372  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.502  -0.127  -0.330  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.698  -0.481   0.268  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.879  -0.131  -0.549  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.023  -0.541  -1.856  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.131  -0.177  -2.592  1.00  0.00           C  
HETATM   17  C14 UNL     1       7.128   0.613  -2.028  1.00  0.00           C  
HETATM   18  O4  UNL     1       8.252   0.984  -2.770  1.00  0.00           O  
HETATM   19  C15 UNL     1       6.999   1.032  -0.723  1.00  0.00           C  
HETATM   20  O5  UNL     1       7.992   1.828  -0.139  1.00  0.00           O  
HETATM   21  C16 UNL     1       5.861   0.646  -0.003  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.759  -0.039   1.694  1.00  0.00           C  
HETATM   23  O6  UNL     1       4.913  -0.524   2.339  1.00  0.00           O  
HETATM   24  C18 UNL     1       2.546  -0.557   2.396  1.00  0.00           C  
HETATM   25  O7  UNL     1       2.551  -1.057   3.526  1.00  0.00           O  
HETATM   26  C19 UNL     1      -4.298  -1.355  -0.802  1.00  0.00           C  
HETATM   27  O8  UNL     1      -3.799  -1.395  -2.097  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.779  -1.226  -0.866  1.00  0.00           C  
HETATM   29  O9  UNL     1      -6.207  -1.918  -2.023  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.275   0.185  -1.004  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.645   0.217  -0.844  1.00  0.00           O  
HETATM   32  H1  UNL     1      -5.730  -0.550   1.558  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.957   0.761   1.609  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.290   1.137   2.153  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.910   2.053  -0.043  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.730  -0.436   1.061  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.048  -0.569   2.142  1.00  0.00           H  
HETATM   38  H7  UNL     1       0.077  -0.740   3.392  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.119   0.020  -1.456  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.711  -1.624   0.317  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.239  -1.161  -2.294  1.00  0.00           H  
HETATM   42  H11 UNL     1       6.270  -0.480  -3.605  1.00  0.00           H  
HETATM   43  H12 UNL     1       8.958   1.558  -2.334  1.00  0.00           H  
HETATM   44  H13 UNL     1       7.871   2.121   0.820  1.00  0.00           H  
HETATM   45  H14 UNL     1       5.844   1.039   1.028  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.793   1.073   1.709  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.986   0.004   3.174  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.032  -2.310  -0.279  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.341  -0.558  -2.305  1.00  0.00           H  
HETATM   50  H19 UNL     1      -6.307  -1.702  -0.020  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.597  -2.667  -2.230  1.00  0.00           H  
HETATM   52  H21 UNL     1      -6.046   0.633  -1.995  1.00  0.00           H  
HETATM   53  H22 UNL     1      -7.982   1.089  -0.520  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   30   35
CONECT    3    4
CONECT    4    5   26   36
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   37
CONECT    8    9    9   38
CONECT    9   10   24
CONECT   10   11   11   12
CONECT   11   39
CONECT   12   13
CONECT   13   14   22   40
CONECT   14   15   15   21
CONECT   15   16   41
CONECT   16   17   17   42
CONECT   17   18   19
CONECT   18   43
CONECT   19   20   21   21
CONECT   20   44
CONECT   21   45
CONECT   22   23   24   46
CONECT   23   47
CONECT   24   25   25
CONECT   26   27   28   48
CONECT   27   49
CONECT   28   29   30   50
CONECT   29   51
CONECT   30   31   52
CONECT   31   53
END

HMDB0040536
     RDKit          3D
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside
 53 56  0  0  0  0  0  0  0  0999 V2000
   -5.8783    0.5396    1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545    1.0178    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149    0.9906   -0.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -0.2492   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -0.1601   -0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451   -0.2613    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -0.4739    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -0.5712    2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798   -0.4585    1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.2447    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -0.1499   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -0.1265   -0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -0.4810    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787   -0.1305   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228   -0.5411   -1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312   -0.1773   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1277    0.6135   -2.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2519    0.9838   -2.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989    1.0324   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9922    1.8284   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    0.6458   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591   -0.0391    1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -0.5241    2.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -0.5569    2.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -1.0569    3.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982   -1.3545   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986   -1.3945   -2.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7788   -1.2260   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2068   -1.9184   -2.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2753    0.1848   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6452    0.2170   -0.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7297   -0.5500    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9570    0.7605    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2897    1.1367    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9103    2.0526   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -0.4363    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -0.5694    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -0.7398    3.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    0.0200   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -1.6242    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387   -1.1610   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696   -0.4800   -3.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    1.5584   -2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8710    2.1212    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438    1.0393    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926    1.0727    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    0.0036    3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320   -2.3104   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -0.5581   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074   -1.7020   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970   -2.6674   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0462    0.6333   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9825    1.0890   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  2  1  0
 11  6  1  0
 21 14  1  0
 24  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
 11 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-a-L-rhamnopyranoside	Generator
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-α-L-rhamnopyranoside	Generator
Fustin 7-rhamnoside	HMDB

Chemical Formula

C₂₁H₂₂O₁₀

Average Molecular Weight

434.3934

Monoisotopic Molecular Weight

434.121296924

IUPAC Name

2-(3,4-dihydroxyphenyl)-3-hydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-3-hydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

114728-43-7

SMILES

CC1OC(OC2=CC3=C(C=C2)C(=O)C(O)C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H22O10/c1-8-15(24)17(26)19(28)21(29-8)30-10-3-4-11-14(7-10)31-20(18(27)16(11)25)9-2-5-12(22)13(23)6-9/h2-8,15,17-24,26-28H,1H3

InChI Key

BNNJPJKHDDIDLD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
Flavanone
Flavanonol
Hydroxyflavonoid
Flavan
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Catechol
Aryl alkyl ketone
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monosaccharide
Oxane
Monocyclic benzene moiety
Ketone
Secondary alcohol
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Polyol
Organic oxygen compound
Organooxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040536)
Cytoplasm (HMDB: HMDB0040536)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040536)

Source

Exogenous

Exogenous (HMDB: HMDB0040536)

Food

Food (HMDB: HMDB0040536)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040536)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040536)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.84 g/L	ALOGPS
logP	0.34	ALOGPS
logP	0.25	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.23 m³·mol⁻¹	ChemAxon
Polarizability	42.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	202.513	31661259
DarkChem	[M-H]-	194.106	31661259
DeepCCS	[M+H]+	197.375	30932474
DeepCCS	[M-H]-	194.979	30932474
DeepCCS	[M-2H]-	227.999	30932474
DeepCCS	[M+Na]+	203.287	30932474
AllCCS	[M+H]+	202.8	32859911
AllCCS	[M+H-H2O]+	200.4	32859911
AllCCS	[M+NH4]+	205.1	32859911
AllCCS	[M+Na]+	205.7	32859911
AllCCS	[M-H]-	198.4	32859911
AllCCS	[M+Na-2H]-	198.8	32859911
AllCCS	[M+HCOO]-	199.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.58 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5279 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.59 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	140.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1521.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	191.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	107.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	64.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	335.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	364.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	315.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	669.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	367.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1125.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	233.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	243.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	348.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	357.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	185.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside	CC1OC(OC2=CC3=C(C=C2)C(=O)C(O)C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	4746.1	Standard polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside	CC1OC(OC2=CC3=C(C=C2)C(=O)C(O)C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	3965.2	Standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside	CC1OC(OC2=CC3=C(C=C2)C(=O)C(O)C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	4029.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,1TMS,isomer #1	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O)C1O	4007.5	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,1TMS,isomer #2	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O)C1O	4049.2	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,1TMS,isomer #3	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O)C(O)C1O	4059.6	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,1TMS,isomer #4	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	4019.6	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,1TMS,isomer #5	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	4023.4	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,1TMS,isomer #6	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	4037.2	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TMS,isomer #1	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O)C(O)C1O	3906.8	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TMS,isomer #10	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	3926.8	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TMS,isomer #11	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	3945.6	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TMS,isomer #12	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	3944.7	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TMS,isomer #13	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3882.9	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TMS,isomer #14	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3897.5	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TMS,isomer #15	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3906.4	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TMS,isomer #2	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O)C1O	3896.0	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TMS,isomer #3	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	3866.0	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TMS,isomer #4	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	3844.8	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TMS,isomer #5	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	3877.4	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TMS,isomer #6	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O)C1O	3942.9	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TMS,isomer #7	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	3906.9	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TMS,isomer #8	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	3922.1	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TMS,isomer #9	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	3926.0	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TMS,isomer #1	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O)C1O	3836.2	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TMS,isomer #10	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3777.0	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TMS,isomer #11	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	3834.9	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TMS,isomer #12	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	3824.6	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TMS,isomer #13	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	3847.2	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TMS,isomer #14	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3794.9	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TMS,isomer #15	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3811.8	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TMS,isomer #16	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3800.2	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TMS,isomer #17	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3812.5	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TMS,isomer #18	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3825.4	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TMS,isomer #19	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3816.7	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TMS,isomer #2	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	3772.7	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TMS,isomer #20	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3813.6	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TMS,isomer #3	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	3785.7	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TMS,isomer #4	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	3809.2	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TMS,isomer #5	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	3760.0	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TMS,isomer #6	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	3761.7	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TMS,isomer #7	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	3798.7	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TMS,isomer #8	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3762.5	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TMS,isomer #9	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3784.7	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TMS,isomer #1	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	3724.7	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TMS,isomer #10	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3743.4	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TMS,isomer #11	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3747.5	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TMS,isomer #12	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3763.9	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TMS,isomer #13	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3761.6	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TMS,isomer #14	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3728.9	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TMS,isomer #15	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3750.2	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TMS,isomer #2	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	3711.6	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TMS,isomer #3	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	3758.3	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TMS,isomer #4	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3685.6	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TMS,isomer #5	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3709.8	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TMS,isomer #6	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3707.0	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TMS,isomer #7	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3662.0	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TMS,isomer #8	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3686.0	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TMS,isomer #9	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3688.8	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,5TMS,isomer #1	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3663.5	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,5TMS,isomer #2	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3680.6	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,5TMS,isomer #3	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3688.6	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,5TMS,isomer #4	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3675.3	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,5TMS,isomer #5	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3656.2	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,5TMS,isomer #6	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3725.9	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,6TMS,isomer #1	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3648.3	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,1TBDMS,isomer #1	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O)C1O	4266.6	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,1TBDMS,isomer #2	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O)C1O	4281.2	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,1TBDMS,isomer #3	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O)C(O)C1O	4293.8	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,1TBDMS,isomer #4	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4284.0	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,1TBDMS,isomer #5	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4299.1	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,1TBDMS,isomer #6	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4303.3	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TBDMS,isomer #1	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O)C(O)C1O	4417.3	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TBDMS,isomer #10	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4444.3	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TBDMS,isomer #11	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4463.4	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TBDMS,isomer #12	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4461.9	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TBDMS,isomer #13	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4429.1	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TBDMS,isomer #14	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4449.6	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TBDMS,isomer #15	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4457.5	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TBDMS,isomer #2	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O)C1O	4399.0	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TBDMS,isomer #3	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4391.9	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TBDMS,isomer #4	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4390.7	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TBDMS,isomer #5	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4418.7	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TBDMS,isomer #6	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O)C1O	4420.8	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TBDMS,isomer #7	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4420.7	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TBDMS,isomer #8	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4435.5	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,2TBDMS,isomer #9	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4436.5	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TBDMS,isomer #1	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O)C1O	4513.9	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TBDMS,isomer #10	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4456.9	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TBDMS,isomer #11	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4522.4	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TBDMS,isomer #12	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4528.3	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TBDMS,isomer #13	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4561.0	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TBDMS,isomer #14	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4530.5	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TBDMS,isomer #15	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4528.8	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TBDMS,isomer #16	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4539.9	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TBDMS,isomer #17	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4554.0	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TBDMS,isomer #18	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4551.0	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TBDMS,isomer #19	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4569.7	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TBDMS,isomer #2	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4480.4	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TBDMS,isomer #20	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4524.2	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TBDMS,isomer #3	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4506.1	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TBDMS,isomer #4	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4527.3	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TBDMS,isomer #5	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4460.3	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TBDMS,isomer #6	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4482.1	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TBDMS,isomer #7	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4506.6	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TBDMS,isomer #8	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4452.5	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,3TBDMS,isomer #9	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4470.1	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TBDMS,isomer #1	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4549.6	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TBDMS,isomer #10	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4515.1	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TBDMS,isomer #11	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4609.7	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TBDMS,isomer #12	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4600.6	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TBDMS,isomer #13	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4621.4	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TBDMS,isomer #14	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4641.0	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TBDMS,isomer #15	CC1OC(OC2=CC=C3C(=O)C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4657.7	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TBDMS,isomer #2	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4575.6	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TBDMS,isomer #3	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4608.1	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TBDMS,isomer #4	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4606.5	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TBDMS,isomer #5	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4609.6	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TBDMS,isomer #6	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4610.3	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TBDMS,isomer #7	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4592.9	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TBDMS,isomer #8	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4594.9	Semi standard non polar	33892256
(2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside,4TBDMS,isomer #9	CC1OC(OC2=CC=C3C(=O)C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4595.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-9620300000-93e76d0b7e9e1cae27a1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside GC-MS (3 TMS) - 70eV, Positive	splash10-000i-9400037000-1d87d8b2b7fd54aa9c5f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside 10V, Positive-QTOF	splash10-000i-0190400000-ad411c33e380e7913ed9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside 20V, Positive-QTOF	splash10-0079-0590000000-783a96d44c203d23f1eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside 40V, Positive-QTOF	splash10-00dr-1940000000-3eba5a35431bb3fd3ad0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside 10V, Negative-QTOF	splash10-001r-1271900000-a629c5135e4a4bb29f3e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside 20V, Negative-QTOF	splash10-000i-0490200000-75cb4599422816ecee1e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside 40V, Negative-QTOF	splash10-0kbr-2970000000-d8150a8815d4ff7144f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside 10V, Positive-QTOF	splash10-000i-0000900000-777a49eb1cc8baf01a22	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside 20V, Positive-QTOF	splash10-001s-0490600000-6d479f283e09f79f5957	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside 40V, Positive-QTOF	splash10-001i-0390000000-2ee569ea5e703aacd470	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside 10V, Negative-QTOF	splash10-001i-0000900000-f7bb207c49d421a2a4e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside 20V, Negative-QTOF	splash10-001i-0070900000-0bc48c0935b7b120202e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside 40V, Negative-QTOF	splash10-0udi-0910000000-2a8e0415c083ef7d7038	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020304

KNApSAcK ID

C00008687

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752847

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside (HMDB0040536)

MOL for HMDB0040536 ((2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside)

3D MOL for HMDB0040536 ((2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside)

3D SDF for HMDB0040536 ((2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside)

3D-SDF for HMDB0040536 ((2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside)

PDB for HMDB0040536 ((2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside)

3D PDB for HMDB0040536 ((2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside)

SMILES for HMDB0040536 ((2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside)

INCHI for HMDB0040536 ((2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside)

Structure for HMDB0040536 ((2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside)

3D Structure for HMDB0040536 ((2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra